bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate

C46H46N6O6 — CID 66787976

About bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate

bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate (PubChem CID 66787976) has the molecular formula C46H46N6O6 and a molecular weight of 778.91 g/mol. Its IUPAC name is bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate.

Molecular Properties

• Compound Name: bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate
• PubChem CID: 66787976
• Molecular Formula: C46H46N6O6
• Molecular Weight: 778.91 g/mol
• Exact Mass: 778.35
• IUPAC Name: bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate
• SMILES: CN1C2CCC1CC(Oc1ccc(-c3ccc4[nH]cc(OC(=O)/C=C/C(=O)Oc5c[nH]c6ccc(-c7ccc(OC8CC9CCC(C8)N9C)nc7)cc56)c4c3)cn1)C2
• InChI: InChI=1S/C46H46N6O6/c1-51-31-7-8-32(51)20-35(19-31)55-43-13-5-29(23-49-43)27-3-11-39-37(17-27)41(25-47-39)57-45(53)15-16-46(54)58-42-26-48-40-12-4-28(18-38(40)42)30-6-14-44(50-24-30)56-36-21-33-9-10-34(22-36)52(33)2/h3-6,11-18,23-26,31-36,47-48H,7-10,19-22H2,1-2H3/b16-15+
• InChIKey: HYDNLHVQGXNVGU-FOCLMDBBSA-N
• XLogP: 7.85
• TPSA: 134.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.91
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate?

The IUPAC name of bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate (CID 66787976) is bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate.

What is the SMILES notation for bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate?

The canonical SMILES for bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate is CN1C2CCC1CC(Oc1ccc(-c3ccc4[nH]cc(OC(=O)/C=C/C(=O)Oc5c[nH]c6ccc(-c7ccc(OC8CC9CCC(C8)N9C)nc7)cc56)c4c3)cn1)C2.

What is the InChIKey of bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate?

The InChIKey is HYDNLHVQGXNVGU-FOCLMDBBSA-N. The full InChI is InChI=1S/C46H46N6O6/c1-51-31-7-8-32(51)20-35(19-31)55-43-13-5-29(23-49-43)27-3-11-39-37(17-27)41(25-47-39)57-45(53)15-16-46(54)58-42-26-48-40-12-4-28(18-38(40)42)30-6-14-44(50-24-30)56-36-21-33-9-10-34(22-36)52(33)2/h3-6,11-18,23-26,31-36,47-48H,7-10,19-22H2,1-2H3/b16-15+.

What are the key properties of bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate?

bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate has a molecular weight of 778.91 g/mol, XLogP of 7.85, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate is sourced from PubChem (CID 66787976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).